Gaussian 09 GINC-KIMIK2019 CBGUSER 000292603 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 124.099 0 1 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3C3C3CC2HHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s4;s5;s1;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4821.inp" -scrdir="/scratch/" chk=000292603.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 3 9 12 10 4 5 6 10 7 11 8 13 8 14 15 16 17 18 1.3874 1.4748 1.0151 1.1584 1.428 1.4223 1.4089 1.4224 1.3856 1.0859 1.3881 1.0924 1.4066 1.0917 1.0864 1.1048 1.1033 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 3 3 9 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 16 16 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 12 12 4 5 5 6 10 10 7 11 11 8 13 13 8 14 14 7 15 15 16 17 18 17 18 18 122.3686 119.8441 115.8434 119.5478 121.7926 118.6205 119.7045 121.4486 118.8468 120.1625 120.0425 119.7941 120.8196 118.9016 120.2787 121.1594 119.62 119.2205 119.5276 120.4944 119.978 112.323 109.7067 110.764 108.1462 108.2925 107.4504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 2 2 10 10 4 4 12 12 -1 -2 180.0618 estimate D2E/DX2|estimate D2E/DX2 179.8447 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 9 9 12 12 3 3 3 12 12 12 1 1 5 5 1 1 4 4 3 3 10 10 3 3 11 11 4 4 13 13 5 5 14 14 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 4 5 4 5 16 17 18 16 17 18 6 10 6 10 7 11 7 11 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 15 172.8697 -9.4338 9.3992 -172.9042 -60.9352 178.754 60.2992 103.1503 -17.1604 -135.6153 176.8554 -3.06 -0.9143 179.1704 -176.9014 2.742 0.8159 -179.5408 0.5149 -179.6157 -179.5676 0.3018 -0.3108 179.7652 -179.9551 0.1209 0.0037 179.9566 -179.8639 0.089 -0.1091 179.9378 179.8152 -0.1379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 91 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2822 LenP2D= 10358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.73D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00550 0.01704 0.01759 0.01832 0.01858 0.02008 0.02041 0.02086 0.02127 0.02142 0.02189 0.07045 0.07092 0.07291 0.09751 0.15658 0.15802 0.15979 0.16001 0.16007 0.16008 0.16036 0.16212 0.22044 0.22235 0.22732 0.24104 0.24779 0.25362 0.33015 0.33146 0.33335 0.34552 0.34635 0.35065 0.35283 0.35420 0.39607 0.40541 0.42254 0.42826 0.45044 0.45256 0.46425 0.48992 0.51917 1.15482 RFO step: Lambda=-5.13097030D-08. 1 2 0.00073936 0.00000060 0.00000153 0.00000145 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.61656 2.76278 1.92934 2.26643 2.72873 2.69758 2.68343 2.70839 2.65908 2.06680 2.65895 2.06909 2.67976 2.07116 2.06694 2.09455 2.08197 2.09443 2.16157 2.05532 2.06629 2.09601 2.13004 2.05713 2.10335 2.07134 2.10850 2.10475 2.09043 2.08801 2.10626 2.07082 2.10610 2.11783 2.07694 2.08841 2.07705 2.10126 2.10487 1.95224 1.90224 1.95214 1.88372 1.88749 1.88360 3.09622 3.14198 3.14075 -0.00071 0.00059 -3.14087 -1.06234 3.13934 1.05805 2.07781 -0.00369 -2.08498 -3.14114 0.00098 0.00033 -3.14074 3.14157 0.00025 0.00011 -3.14121 -0.00046 3.14152 3.14060 -0.00061 -0.00043 3.14156 3.14089 -0.00030 0.00014 -3.14143 3.14134 -0.00023 0.00030 -3.14131 3.14150 -0.00012 -0.00003 -0.00005 0.00001 -0.00011 0.00006 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00003 -0.00002 -0.00003 -0.00005 -0.00003 -0.00006 -0.00001 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00004 -0.00002 -0.00002 0.00006 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00010 0.00007 0.00010 -0.00005 -0.00003 0.00000 0.00009 -0.00008 -0.00032 -0.00031 -0.00060 -0.00059 0.00140 0.00148 0.00137 0.00167 0.00175 0.00164 0.00007 0.00004 0.00006 0.00004 -0.00010 -0.00020 -0.00009 -0.00019 0.00001 -0.00001 0.00004 0.00001 0.00005 0.00002 0.00015 0.00012 -0.00006 -0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00006 0.00003 -0.00008 -0.00017 0.00005 -0.00003 0.00015 -0.00008 -0.00006 0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00008 -0.00006 0.00014 0.00011 -0.00008 -0.00003 0.00000 -0.00019 0.00018 0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00005 0.00002 -0.00008 0.00005 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00005 0.00004 -0.00004 -0.00004 -0.00017 0.00005 -0.00078 -0.00087 0.00024 0.00015 0.00082 0.00078 0.00082 -0.00021 -0.00025 -0.00021 -0.00015 -0.00008 -0.00007 0.00000 0.00008 -0.00002 0.00000 -0.00010 0.00008 0.00008 0.00001 0.00001 0.00005 -0.00002 0.00015 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00004 -0.00005 0.00002 0.00002 -0.00005 -0.00014 0.00004 -0.00005 0.00013 -0.00006 -0.00008 -0.00001 -0.00006 0.00001 -0.00006 -0.00001 -0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00010 0.00013 0.00009 -0.00002 -0.00007 0.00003 -0.00019 0.00017 0.00002 0.00002 -0.00005 -0.00001 -0.00006 0.00007 0.00002 -0.00007 0.00005 0.00001 -0.00003 0.00002 -0.00008 0.00004 0.00015 -0.00001 -0.00006 -0.00004 -0.00007 -0.00003 -0.00111 -0.00118 -0.00036 -0.00043 0.00221 0.00226 0.00218 0.00146 0.00151 0.00143 -0.00008 -0.00003 -0.00001 0.00004 -0.00002 -0.00022 -0.00009 -0.00029 0.00009 0.00007 0.00005 0.00002 0.00010 0.00000 0.00030 0.00020 -0.00008 -0.00004 -0.00006 -0.00002 -0.00002 -0.00006 0.00009 0.00004 2.61651 2.76263 1.92938 2.26638 2.72886 2.69753 2.68335 2.70838 2.65902 2.06681 2.65889 2.06907 2.67970 2.07115 2.06692 2.09454 2.08197 2.09447 2.16154 2.05522 2.06642 2.09610 2.13002 2.05706 2.10337 2.07115 2.10867 2.10477 2.09045 2.08796 2.10625 2.07076 2.10617 2.11786 2.07687 2.08846 2.07706 2.10123 2.10489 1.95216 1.90228 1.95229 1.88370 1.88743 1.88356 3.09615 3.14195 3.13964 -0.00190 0.00023 -3.14131 -1.06012 -3.14159 1.06023 2.07928 -0.00219 -2.08355 -3.14122 0.00094 0.00032 -3.14070 3.14156 0.00003 0.00002 -3.14150 -0.00037 3.14159 3.14064 -0.00059 -0.00033 3.14156 3.14120 -0.00010 0.00006 -3.14147 3.14128 -0.00025 0.00029 -3.14137 3.14158 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000021 0.003727 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.768138e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 3 9 12 10 4 5 6 10 7 11 8 13 8 14 15 16 17 18 1.3846 1.462 1.021 1.1993 1.444 1.4275 1.42 1.4332 1.4071 1.0937 1.4071 1.0949 1.4181 1.096 1.0938 1.1084 1.1017 1.1083 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 3 3 9 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 1 1 1 16 16 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 12 12 4 5 5 6 10 10 7 11 11 8 13 13 8 14 14 7 15 15 16 17 18 17 18 18 123.8491 117.7612 118.3897 120.0928 122.0422 117.865 120.513 118.6788 120.8082 120.593 119.7727 119.6343 120.6798 118.6493 120.6708 121.3428 119.0001 119.6571 119.0063 120.3935 120.6002 111.8553 108.9902 111.8491 107.929 108.1454 107.9221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 2 10 4 12 -1 177.4004 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 9 9 12 12 3 3 3 12 12 12 1 1 5 5 1 1 4 4 3 3 10 10 3 3 11 11 4 4 13 13 5 5 14 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 9 9 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 4 5 4 5 16 17 18 16 17 18 6 10 6 10 7 11 7 11 8 13 8 13 8 14 8 14 7 15 7 15 6 15 6 179.9515 -0.041 0.0337 -179.9588 -60.8674 -180.1289 60.6218 119.0499 -0.2116 -119.4608 -179.974 0.0561 0.0188 -179.9512 179.999 0.0143 0.0064 -179.9783 -0.0264 179.9958 179.943 -0.0349 -0.0247 179.9979 179.96 -0.0175 0.0082 -179.9905 179.9856 -0.0131 0.0174 -179.9839 179.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3C3C3CC2HHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s4;s5;s1;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.600916 0.000000 1.387447 3.542404 0.000000 2.432793 2.580797 1.428037 0.000000 2.455051 4.883535 1.422301 2.451133 0.000000 3.715193 3.485833 2.453229 1.408918 2.807665 0.000000 3.710349 5.383293 2.433759 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8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15906 0.83127 0.81229 0.73426 0.97285 0.93680 1.21406 0.16976 0.09605 0.48350 1.16033 0.82969 0.94279 0.74305 1.06940 0.82931 0.85062 0.15912 0.19946 0.22626 1.17441 0.81393 0.76834 0.34151 0.90274 0.88408 0.78133 -0.05357 -0.08401 0.18414 1.17417 0.81404 0.74656 0.38081 0.87204 0.91852 0.88263 -0.06029 -0.21574 0.23681 1.17428 0.81413 0.74840 0.50208 0.89709 0.94744 0.81082 0.03763 0.14134 0.27631 1.17439 0.81399 0.75700 0.54519 0.92728 0.94151 0.74700 0.05413 0.16075 0.23053 1.17441 0.81409 0.75810 0.52400 0.94774 0.92561 0.73853 0.13865 -0.03254 0.23178 1.17432 0.81420 0.75042 0.50655 0.92702 0.92412 0.79099 0.05381 0.06666 0.25214 1.17425 0.81443 0.73237 0.70141 0.95430 0.77929 0.95245 0.22876 0.09050 0.21122 1.17454 0.81358 0.78322 0.30741 0.95733 0.81152 0.80442 0.16824 0.26387 0.20864 0.51924 0.23488 0.49581 0.17670 0.51573 0.23057 0.51784 0.25201 0.51856 0.24296 0.51176 0.25398 0.51123 0.25784 0.51147 0.25342 -2.8418 -3.3884 0.3942 4.4399 -63.5684 -49.1946 -62.3325 -9.0503 0.5618 -0.8479 -5.2032 9.1706 -3.9673 -9.0503 0.5618 -0.8479 -48.7128 -5.2117 -4.4485 -7.1039 -23.3492 -0.1859 5.1330 2.8932 -0.3411 -0.5055 -1022.0151 -866.4033 -74.4416 -82.6462 5.7528 -31.3063 10.5700 5.7254 12.0621 -325.4182 -185.9850 -180.6672 4.5474 3.8221 9.0903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3C3C3CC2HHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s4;s5;s1;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.540682 0.000000 1.384623 3.538491 0.000000 2.450965 2.631888 1.443980 0.000000 2.460126 4.898917 1.427499 2.459608 0.000000 3.746745 3.592127 2.486703 1.420011 2.832430 0.000000 3.737941 5.450583 2.462177 2.819293 1.407123 2.434294 0.000000 4.255755 4.932200 2.871304 2.456661 2.463080 1.407054 1.418070 0.000000 1.461999 4.923419 2.511920 3.822684 2.956320 4.998176 4.363171 5.226190 0.000000 2.826657 1.199342 2.474981 1.433218 3.765839 2.480977 4.252473 3.769246 4.285046 0.000000 2.714477 5.720948 2.187341 3.457340 1.093704 3.925981 2.167513 3.447520 2.621759 4.656211 0.000000 1.020961 2.823202 2.067960 2.607236 3.364254 4.019983 4.528993 4.806437 2.144576 2.420594 3.726248 0.000000 4.617617 3.573163 3.468978 2.169366 3.927204 1.094915 3.435169 2.179536 5.954174 2.692592 5.020818 4.711054 0.000000 4.618967 6.546433 3.447729 3.915298 2.162548 3.427712 1.096013 2.179507 5.001006 5.348460 2.479290 5.487252 4.344131 0.000000 5.349530 5.763019 3.965061 3.448928 3.452551 2.175642 2.187778 1.093775 6.295484 4.653969 4.346804 5.884191 2.518957 2.517190 0.000000 2.138328 5.543512 2.868690 4.220717 2.979049 5.259915 4.323511 5.313324 1.108389 4.833609 2.450117 2.886540 6.256371 4.825493 6.337242 0.000000 2.097509 5.101679 3.394228 4.545327 4.030829 5.834997 5.433305 6.213467 1.101733 4.704642 3.718319 2.310411 6.713831 6.100036 7.297187 1.787225 0.000000 2.138204 5.544403 2.867021 4.220074 2.975266 5.258715 4.319879 5.310885 1.108325 4.833991 2.445074 2.888425 6.255655 4.821201 6.334720 1.795012 1.787096 0.000000 1.5603877 1.4180277 0.7464661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2821 LenP2D= 10329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.04D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.423598768660 -418.443696176526 -0.020097407866 -418.512975055439 -0.069278878913 -418.313274368930 0.199700686508 -418.554734500945 -0.241460132015 -418.569467483453 -0.014732982508 -418.569881308835 -0.000413825381 -418.569914564286 -0.000033255452 -418.569918170081 -0.000003605795 -418.569848210423 0.000069959657 -418.569847504200 0.000000706224 -418.569848444572 -0.000000940373 -418.569848442320 0.000000002252 -418.569848471775 -0.000000029455 -418.569848474254 -0.000000002479 -418.569848474331 -0.000000000077 -418.569848474336 -0.000000000004 -418.569848474338 -0.000000000002 -418.569848474 18 4.167563661506e+02 -1.899855457586e+03 6.009746068371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058379. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11804378e+00 -1.33310167e+00 1.55101109e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005366627 -0.014771068 0.005525131 0.085695269 0.024134086 -0.000988102 0.010091146 -0.007650462 -0.003126219 -0.002788023 0.003190758 0.000052019 0.009004633 -0.008779655 0.000348765 0.005741950 0.010294850 0.000255082 -0.012795095 0.004353011 0.000533620 -0.011702285 0.004242298 -0.000230548 0.001417217 0.004018312 -0.004541822 -0.075715380 -0.025293437 0.000687537 -0.000885971 -0.004808693 0.000185864 0.003553773 0.005924431 -0.001045789 0.001018344 0.001538132 0.000077348 -0.002585088 -0.001346117 0.000118076 -0.003311916 0.004044063 -0.000086186 -0.001408782 -0.000376135 0.002532162 0.000073133 0.001837872 -0.000099973 -0.000036297 -0.000552247 -0.000196965 0.085695269 0.016977154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -418.575728186892 -418.575752657539 -0.000024470647 -418.575678499452 0.000074158087 -418.575677049370 0.000001450082 -418.575678740356 -0.000001690986 -418.575678760070 -0.000000019714 -418.575678779452 -0.000000019382 -418.575678780738 -0.000000001286 -418.575678780802 -0.000000000064 -418.575678780815 -0.000000000014 -418.575678780812 0.000000000003 -418.575678781 11 4.163661318162e+02 -1.892993417592e+03 5.977697809351e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058002. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.032025 -14.014333 -9.971444 -9.947940 -9.943676 -9.943004 -9.924017 -9.920827 -9.914320 -9.908674 -0.876817 -0.834833 -0.782053 -0.708639 -0.690164 -0.638322 -0.593301 -0.550537 -0.518529 -0.473866 -0.457505 -0.416228 -0.409780 -0.401256 -0.399859 -0.364618 -0.359321 -0.340683 -0.323913 -0.308187 -0.300568 -0.295167 -0.277188 -0.234489 -0.185499 -0.073878 -0.033362 -0.018492 0.030840 0.052239 0.078748 0.088483 0.108695 0.116392 0.126526 0.131010 0.144816 0.152969 0.165732 0.173065 0.200845 0.210103 0.223103 0.249113 0.262122 0.263970 0.269645 0.283942 0.297424 0.302947 0.319970 0.338089 0.339751 0.358043 0.378351 0.379806 0.387267 0.390993 0.399743 0.408568 0.423401 0.431313 0.434383 0.448253 0.490643 0.505494 0.506094 0.552017 0.576168 0.599138 0.604490 0.619216 0.656646 0.673901 0.698193 0.712298 0.743356 0.846605 0.855970 0.899048 0.917835 0.955286 0.970613 0.985124 1.033400 1.037799 1.058499 1.096321 1.108425 1.149196 1.164793 1.231911 1.290487 1.364995 1.447657 1.489007 22.261608 22.516353 22.532934 22.568087 22.620040 22.658141 22.678539 22.763030 31.494334 31.513237 22.046512 22.048114 15.956374 15.947738 15.958342 15.954469 15.955153 15.956074 15.954889 15.955927 1.836375 2.210201 1.574635 1.620519 1.638351 1.557406 1.553733 1.519472 1.264813 1.473668 1.418136 1.286717 1.016988 1.436267 1.281236 1.161242 1.022420 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106 107 108 109 110 111 112 113 114 115 116 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15904 0.83130 0.81068 0.72608 0.97450 0.94173 1.21486 0.17778 0.09045 0.48108 1.16043 0.82964 0.94924 0.76967 1.05046 0.80894 0.84770 0.16623 0.21764 0.24344 1.17442 0.81395 0.76775 0.34687 0.90100 0.88055 0.77814 -0.05575 -0.08049 0.18571 1.17421 0.81406 0.74609 0.39710 0.86347 0.90987 0.88062 -0.07697 -0.20625 0.24170 1.17431 0.81415 0.74722 0.51767 0.89102 0.93898 0.80812 0.03414 0.13895 0.28131 1.17442 0.81402 0.75681 0.55723 0.91857 0.93688 0.74371 0.05222 0.15676 0.23298 1.17444 0.81411 0.75828 0.53457 0.94161 0.91719 0.73405 0.13583 -0.03047 0.23538 1.17436 0.81423 0.75004 0.51927 0.91772 0.91785 0.78781 0.05618 0.06460 0.25642 1.17424 0.81444 0.73227 0.69963 0.95707 0.77769 0.95458 0.22748 0.08652 0.21248 1.17460 0.81364 0.78632 0.34662 0.94966 0.78910 0.79003 0.14656 0.26889 0.21693 0.51606 0.24139 0.49157 0.17401 0.51408 0.23468 0.51574 0.25756 0.51488 0.25038 0.51023 0.25574 0.51170 0.25734 0.51025 0.25573 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.407490 -0.043407 0.287857 0.256095 -0.345871 -0.343607 -0.214996 -0.258471 -0.636411 -0.282349 0.242548 0.334414 0.251245 0.226703 0.234739 0.234030 0.230952 0.234019 0.00000 -1.14501908e+00 -1.28512069e+00 7.29485670e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9103 -3.2665 0.1854 4.3788 -64.1807 -48.6093 -62.6987 -8.6966 0.2876 -0.4755 -5.6845 9.8869 -4.2024 -8.6966 0.2876 -0.4755 -52.2726 -2.7628 -6.2739 -5.6229 -21.4184 0.0972 5.0014 2.7375 -1.0239 0.6115 -1063.1664 -857.3080 -76.0720 -70.9980 10.5255 -19.7707 12.6802 8.6562 17.5031 -323.4775 -192.8532 -179.6711 6.2782 4.2887 12.0823 0 -418.5756788 3.134E-9 3.883E-5 -4.2262589,7.3506767,-3.1244178,-6.4657343,0.2137977,-0.3534937 C01 [X(C8H8N2)] -1.1450191 -1.2851207 0.0729486 @ -0.000037984 -0.000057913 -0.000027385 -0.000113861 -0.000019700 0.000015474 0.000023330 -0.000090462 0.000024223 -0.000043491 0.000157517 0.000005446 0.000008378 0.000034189 -0.000006699 -0.000015728 -0.000043581 0.000004101 0.000024278 0.000020038 -0.000004534 0.000009378 -0.000037551 0.000000621 0.000015833 0.000075670 0.000016760 0.000110117 -0.000013757 0.000007055 -0.000006419 -0.000001616 -0.000012430 0.000009333 0.000021995 0.000000857 0.000003219 -0.000007456 0.000006369 0.000008534 -0.000011844 -0.000006175 0.000007022 -0.000004756 0.000000416 -0.000005784 -0.000004638 -0.000011865 0.000000071 -0.000005614 -0.000002644 0.000003774 -0.000010520 -0.000009589 124.099 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3C3C3CC2HHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s4;s5;s1;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000292603 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3C3C3CC2HHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s4;s5;s1;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12644.inp" -scrdir="/scratch/" chk=000292603-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000044 0.003878 0.001324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.078195e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.2818320595 116 272 116 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3C3C3CC2HHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s4;s5;s1;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.540682 0.000000 1.384622 3.538491 0.000000 2.450965 2.631888 1.443979 0.000000 2.460126 4.898917 1.427499 2.459608 0.000000 3.746745 3.592126 2.486703 1.420011 2.832430 0.000000 3.737941 5.450584 2.462177 2.819294 1.407122 2.434295 0.000000 4.255755 4.932200 2.871303 2.456661 2.463079 1.407054 1.418070 0.000000 1.461999 4.923419 2.511920 3.822684 2.956320 4.998176 4.363171 5.226190 0.000000 2.826658 1.199342 2.474981 1.433218 3.765840 2.480977 4.252474 3.769246 4.285046 0.000000 2.714477 5.720948 2.187341 3.457340 1.093704 3.925981 2.167513 3.447520 2.621759 4.656211 0.000000 1.020962 2.823202 2.067960 2.607236 3.364255 4.019983 4.528994 4.806437 2.144576 2.420595 3.726249 0.000000 4.617617 3.573163 3.468977 2.169366 3.927203 1.094914 3.435169 2.179536 5.954174 2.692592 5.020819 4.711055 0.000000 4.618966 6.546432 3.447729 3.915298 2.162547 3.427713 1.096012 2.179506 5.001006 5.348460 2.479290 5.487253 4.344131 0.000000 5.349530 5.763019 3.965060 3.448928 3.452550 2.175642 2.187778 1.093775 6.295484 4.653968 4.346804 5.884191 2.518957 2.517189 0.000000 2.138328 5.543512 2.868690 4.220717 2.979049 5.259916 4.323511 5.313324 1.108390 4.833609 2.450117 2.886541 6.256371 4.825493 6.337242 0.000000 2.097508 5.101679 3.394228 4.545327 4.030829 5.834997 5.433305 6.213467 1.101733 4.704642 3.718319 2.310411 6.713830 6.100036 7.297187 1.787225 0.000000 2.138203 5.544402 2.867021 4.220074 2.975266 5.258715 4.319879 5.310885 1.108326 4.833991 2.445074 2.888425 6.255654 4.821201 6.334719 1.795012 1.787096 0.000000 C8H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.1/rA:18NN1C3C3C3C3C3C3CC2HHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2s4;s5;s1;s6;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 1.5603877 1.4180278 0.7464661 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2821 LenP2D= 10329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.04D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -418.438072770918 -418.449484214948 -0.011411444031 -418.509083577953 -0.059599363005 -418.342461091286 0.166622486667 -418.564621079443 -0.222159988157 -418.575137848263 -0.010516768820 -418.575594941259 -0.000457092996 -418.575644728281 -0.000049787022 -418.575650082898 -0.000005354618 -418.575628713931 0.000021368968 -418.575627679439 0.000001034492 -418.575628974704 -0.000001295264 -418.575628962001 0.000000012702 -418.575629002082 -0.000000040081 -418.575629004335 -0.000000002253 -418.575629004406 -0.000000000071 -418.575629004410 -0.000000000004 -418.575629004411 0.000000000000 -418.575629004 18 4.163664165014e+02 -1.892994056203e+03 5.977701786381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24058194. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24052923. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.97D-15 1.75D-09 XBig12= 3.34D+02 1.36D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 9.71D+01 2.22D+00. 54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 6.68D-01 1.01D-01. 54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 2.82D-04 2.42D-03. 35 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 5.22D-08 4.79D-05. 8 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 4.02D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 7.42D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 261 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.644 9.127 124.883 -0.001 0.006 44.517 260.555 39.017 268.086 -0.024 0.022 64.827 (Enter /mnt/data/applications/G09/g09/l716.exe) PT453.100S Mon Apr 9 22:31:52 2018 -14.03201 -14.01433 -9.97144 -9.94793 -9.94367 -9.94300 -9.92401 -9.92081 -9.91430 -9.90867 -0.87681 -0.83483 -0.78204 -0.70864 -0.69016 -0.63832 -0.59330 -0.55053 -0.51852 -0.47386 -0.45750 -0.41622 -0.40978 -0.40125 -0.39986 -0.36461 -0.35931 -0.34068 -0.32391 -0.30818 -0.30056 -0.29516 -0.27718 -0.23449 -0.18549 -0.07387 -0.03336 -0.01849 0.03085 0.05225 0.07875 0.08851 0.10871 0.11641 0.12654 0.13102 0.14483 0.15297 0.16577 0.17307 0.20086 0.21011 0.22314 0.24913 0.26215 0.26405 0.26970 0.28397 0.29749 0.30297 0.32002 0.33809 0.33973 0.35804 0.37837 0.37984 0.38731 0.39099 0.39977 0.40859 0.42341 0.43132 0.43440 0.44831 0.49066 0.50549 0.50612 0.55201 0.57616 0.59911 0.60448 0.61917 0.65667 0.67388 0.69815 0.71225 0.74335 0.84661 0.85599 0.89904 0.91784 0.95527 0.97061 0.98515 1.03345 1.03782 1.05853 1.09630 1.10844 1.14919 1.16472 1.23193 1.29052 1.36501 1.44763 1.48904 22.26162 22.51636 22.53294 22.56810 22.62005 22.65815 22.67855 22.76304 31.49434 31.51325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C H H H H H H H H -0.407543 -0.043455 0.287877 0.256094 -0.345633 -0.343647 -0.215030 -0.258485 -0.636325 -0.282280 0.242450 0.334392 0.251217 0.226686 0.234742 0.234013 0.230925 0.234003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.073151 -0.043455 0.287877 0.256094 -0.103183 -0.092430 0.011656 -0.023744 0.062616 -0.282280 0.00000 9.11526533e-02 -1.72040902e+00 1.35747479e-03 1.27643686e+02 9.12671479e+00 1.24883450e+02 -1.48139432e-03 5.93931929e-03 4.45174444e+01 -10.6943 -7.3037 -0.0004 0.0004 0.0006 4.4304 115.0052 120.8250 123.1808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 114.9930 120.8236 123.1806 179.7095 233.2837 244.0617 392.5807 418.4305 441.9712 462.9759 502.0369 576.1039 580.1965 593.7035 727.8158 741.9068 757.6653 814.7172 852.1561 947.0187 979.5589 1034.4421 1063.5967 1100.8854 1123.8297 1164.4883 1183.5175 1187.5976 1274.4049 1337.8661 1368.0599 1436.6764 1447.6748 1468.0829 1471.5995 1498.5553 1524.4517 1581.5935 1621.0775 2150.8399 2954.4186 3021.2122 3102.9280 3133.7598 3148.2709 3163.5339 3176.1358 3551.1873 2.9757 3.7605 7.3055 1.2266 3.2811 3.2277 4.0108 5.7844 6.7583 1.1841 3.1658 4.5068 6.3231 5.7401 4.7510 3.6242 1.2996 5.2107 1.4846 1.3718 1.3253 2.3356 3.7788 1.6722 1.2801 1.5248 1.3093 2.0354 1.6217 1.8368 5.4786 1.6719 1.7613 1.6254 1.0407 1.1411 2.5603 4.0152 6.4859 12.6139 1.0377 1.1013 1.0963 1.0864 1.0898 1.0938 1.1003 1.0776 0.0232 0.0323 0.0653 0.0233 0.1052 0.1133 0.3642 0.5967 0.7778 0.1495 0.4701 0.8813 1.2541 1.1921 1.4828 1.1753 0.4396 2.0378 0.6352 0.7248 0.7493 1.4725 2.5186 1.1940 0.9525 1.2183 1.0805 1.6914 1.5518 1.9370 6.0413 2.0333 2.1748 2.0641 1.3278 1.5098 3.5056 5.9176 10.0422 34.3807 5.3364 5.9226 6.2192 6.2859 6.3642 6.4494 6.5399 8.0065 4.1860 0.4946 5.7889 1.2318 0.5842 0.0882 1.7085 3.3990 0.5342 123.3497 0.5435 2.8883 1.1706 1.2511 2.4415 0.0002 104.3648 3.5925 0.5965 3.0152 0.1575 9.2690 3.6164 3.3169 1.5265 1.1267 8.2910 15.0956 7.1479 25.1632 51.7251 18.3092 13.8191 12.8334 14.2501 2.6844 166.1333 81.2542 147.8101 84.9283 84.8728 45.9746 18.7577 5.4050 4.7166 21.1161 14.1265 41.0531 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 0.33 0.00 0.00 0.12 0.00 0.00 -0.26 0.00 0.00 0.10 0.00 0.00 -0.27 0.24 -0.14 -0.29 0.00 0.00 -0.48 -0.24 0.14 -0.29 0.00 0.00 -0.23 0.00 0.00 0.26 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 0.12 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.25 0.00 0.00 -0.34 0.00 0.00 -0.24 0.00 0.00 0.34 0.00 0.00 -0.03 0.13 0.30 0.29 0.00 0.00 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